RT Conference Proceedings
T1 Modelling the optical properties of Benzochalcogenodiazole-based Copolymers using Tuned Range-Separated Hybrid Functionals
A1 Ruiz-Delgado, María del Carmen
A1 Gámez Valenzuela, Sergio
A1 Badía-Domínguez, María Irene
A1 Herrero-Carvajal, Daniel
A1 Seferos, D. S.
A1 Gibson, G. L.
A1 López-Navarrete, Juan Teodomiro
K1 Semiconductores orgánicos
K1 Polímeros
AB Since the discovery of organic semiconductors, these systems have been deeply investigated and many strategies to module their optical and electronic properties have been established. In this sense, Donor-acceptor (D−A) approach to conjugated polymer design has become a widely used method for preparing conjugated polymers with narrow band gaps. This approach involves synthesizing a polymer with a delocalized π-electron system that comprises alternating electron-rich (donor) and electron-deficient (acceptor) repeat units. The combination of high-lying HOMO levels (residing on the donor units) and low-lying LUMO levels (residing on the acceptor units) results in an overall narrow band gap for the polymer. In this sense, poly(cyclopentadithiophene)benzothiadiazole isa D−A polymer for which power conversion efficiencies in solar cells of 5 6 % are reported. Inthis work, we use density functional theory (DFT) calculations to investigate the tuning of theelectronic and structural properties of cyclopentadithiophene ben zochalcogenodiazole D−Apolymers, wherein a single atom in the benzochalcogenodiazole unit is varied from sulfur toselenium to tellurium. Resonance Raman (RR) spectroscopy is also used todescribe the nature of the electronic excitations. Improved prediction of the optical propertiesh as been obtained by using long range corrected functionals functionals, considering both tuned anddefault range separation parameters, aiming at predicting their optical and charge transportproperties.
YR 2019
FD 2019-10-23
LK https://hdl.handle.net/10630/18627
UL https://hdl.handle.net/10630/18627
LA eng
NO Universidad de Málaga. Campus de Excelencia Internacional Andalucía Tech.
DS RIUMA. Repositorio Institucional de la Universidad de Málaga
RD 20 ene 2026